02787nam 2200517 450 991043135310332120210311091547.03-030-60492-610.1007/978-3-030-60492-9(CKB)4100000011631362(DE-He213)978-3-030-60492-9(MiAaPQ)EBC6419859(PPN)252515412(EXLCZ)99410000001163136220210311d2020 uy 0engurnn|008mamaatxtrdacontentcrdamediacrrdacarrierAccurate structure determination of free molecules /Jean Demaison, Natalja Vogt1st ed. 2020.Cham, Switzerland :Springer,[2020]©20201 online resource (XVIII, 277 p. 42 illus., 24 illus. in color.) Lecture notes in chemistry ;Volume 1053-030-60491-8 Introduction -- Computational methods -- Diatomic molecules -- Rotation of the polyatomic molecule -- The vibrations of polyatomic molecule -- Equilibrium structures from spectroscopy -- Molecular structures from gas-phase electron diffraction -- Models of chemical bonding and "empirical" methods -- Least-squares method -- Databases with information on molecular structure.This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine – to a great degree of accuracy – the relevant molecular structure.Lecture notes in chemistry ;Volume 105.Molecular structureFree moleculesSpectrum analysisMolecular structure.Free molecules.Spectrum analysis.541.22Demaison J(Jean),907366Vogt N(Natalja),MiAaPQMiAaPQMiAaPQBOOK9910431353103321Accurate structure determination of free molecules2545058UNINA